1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane

C23H46 — CID 123766099

IUPAC1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane
SMILESCCCCC1CCC(CC(C)C(C)C(C)CC(C)C)CC(C)C1
InChIInChI=1S/C23H46/c1-8-9-10-22-11-12-23(15-18(4)14-22)16-20(6)21(7)19(5)13-17(2)3/h17-23H,8-16H2,1-7H3
InChIKeyATSAJJKRKAVPDJ-UHFFFAOYSA-N
MW322.62 g/mol
LogP7.96
Rot. Bonds9

About 1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane

1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane (PubChem CID 123766099) has the molecular formula C23H46 and a molecular weight of 322.62 g/mol. Its IUPAC name is 1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane.

Molecular Properties

Compound Name1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane
PubChem CID123766099
Molecular FormulaC23H46
Molecular Weight322.62 g/mol
Exact Mass322.36
IUPAC Name1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane
SMILESCCCCC1CCC(CC(C)C(C)C(C)CC(C)C)CC(C)C1
InChIInChI=1S/C23H46/c1-8-9-10-22-11-12-23(15-18(4)14-22)16-20(6)21(7)19(5)13-17(2)3/h17-23H,8-16H2,1-7H3
InChIKeyATSAJJKRKAVPDJ-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.62
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)
CID 23232814
bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen
CID 162291170
1-(2-methylpropyl)-3-propylcyclopentane
CID 14325896
1-(4-butyloctyl)-3-methylcyclopentane
CID 123934919
butylcyclopentane;1-butyl-3-methylcyclopentane;carbanide;dichlorozirconium(2+)
CID 162291172
(1S)-1-methyl-3-(3-methylbutyl)cyclopentane
CID 148998562
cis-(1R,3S)-1-methyl-3-propylcyclopentane
CID 59954450
3-butyl-N,6-dimethylcycloheptan-1-amine
CID 170365607
1-(2,3-dimethylbutyl)-3-ethylcyclopentane
CID 123993465
1-butyl-4-methylcyclooctane
CID 123623113
[(1R,3S)-3-butylcyclopentyl]methanamine
CID 70345503
1-bromo-3-butylcyclopentane
CID 64508261

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane?
The IUPAC name of 1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane (CID 123766099) is 1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane.
What is the SMILES notation for 1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane?
The canonical SMILES for 1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane is CCCCC1CCC(CC(C)C(C)C(C)CC(C)C)CC(C)C1.
What is the InChIKey of 1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane?
The InChIKey is ATSAJJKRKAVPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46/c1-8-9-10-22-11-12-23(15-18(4)14-22)16-20(6)21(7)19(5)13-17(2)3/h17-23H,8-16H2,1-7H3.
What are the key properties of 1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane?
1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane has a molecular weight of 322.62 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane is sourced from PubChem (CID 123766099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).